Molecule card · MolClass #34367

49670904

49670904: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 49670904Antifungal Pump Inhibitors · compound_name
MolClass ID: 34367
InChIKey: PQXPUDSXKHSHBY-OVCLIPMQSA-N
Canonical SMILES: Oc3ccc(cc3(C=C2C(=O)N(Cc1ccc(cc1)Cl)C(=S)S2))[N+](=O)[O-]
Standard InChI: InChI=1S/C17H11ClN2O4S2/c18-12-3-1-10(2-4-12)9-19-16(22)15(26-17(19)25)8-11-7-13(20(23)24)5-6-14(11)21/h1-8,21H,9H2/b15-8+
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)Cc3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

1922647#13655
1922650#13656
2159-2474#24635
49725055#34284
49668694#34377
49665008#34399
24803265#49437
24780999#49812

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.866 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.682; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49670904